CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194942 (108130)

Formula C₈H₅F₃N₂

MW 186.14

InChIKey MJTWLXULKGAFMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.28048

PSA 36.68

MR 38.92

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.37449

PM7_Total_Energy_ev -2819.22361

PM7_Electronic_Energy_ev -12411.05549

PM7_Dipole_Debye 1.27413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.034

PM7_LUMO_Energy_ev -1.843

PM7_COSMO_Area_square_ang 198.12

PM7_COSMO_Volue_cubic_ang 199.31

PM7_Electron_Affinity_ev 1.843

PM7_Ionization_Energy_ev 11.034

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -6.4385

PM7_Electronigativity_ev 6.4385

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 4.510312506800131

OPENEYE_Name 2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

SMILES C(#N)c1ccc(nc1C)C(F)(F)F

Canonical_SMILES N#Cc1ccc(nc1C)C(F)(F)F

InChI 1/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3

InChI_3D 1S/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3

AuxInfo 1/0/N:7,2,3,1,6,4,5,8,11,12,13,9,10/E:(9,10,11)/rA:18nCCCCCCCCNNFFFHHHHH/rB:;d2;s1s2;s3;d4;s6;s5;t1;d5s6;s8;s8;s8;s2;s3;s7;s7;s7;/rC:1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;-1.735,2.0001,0;2.5981,-.505,0;0,2.0104,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates ChEBI194942

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194942.sdf

Formula	C₈H₅F₃N₂
MW	186.14
InChIKey	MJTWLXULKGAFMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.28048
PSA	36.68
MR	38.92
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.37449
PM7_Total_Energy_ev	-2819.22361
PM7_Electronic_Energy_ev	-12411.05549
PM7_Dipole_Debye	1.27413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.034
PM7_LUMO_Energy_ev	-1.843
PM7_COSMO_Area_square_ang	198.12
PM7_COSMO_Volue_cubic_ang	199.31
PM7_Electron_Affinity_ev	1.843
PM7_Ionization_Energy_ev	11.034
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-6.4385
PM7_Electronigativity_ev	6.4385
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	4.510312506800131
OPENEYE_Name	2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILES	C(#N)c1ccc(nc1C)C(F)(F)F
Canonical_SMILES	N#Cc1ccc(nc1C)C(F)(F)F
InChI	1/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3
InChI_3D	1S/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3
AuxInfo	1/0/N:7,2,3,1,6,4,5,8,11,12,13,9,10/E:(9,10,11)/rA:18nCCCCCCCCNNFFFHHHHH/rB:;d2;s1s2;s3;d4;s6;s5;t1;d5s6;s8;s8;s8;s2;s3;s7;s7;s7;/rC:1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;-1.735,2.0001,0;2.5981,-.505,0;0,2.0104,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	ChEBI194942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194942.sdf